[molpro-user] CCSD Electron Density Calculations?
markahutch at gmail.com
Mon Mar 2 21:23:00 GMT 2009
I am an undergraduate physics student doing some research on the variable
decay constant of singly and doubly ionized beryllium 7 atoms. I need to be
able to get an accurate calculation (I'm hoping at least on the CCSD level)
for the charge density near the nucleus of a single atom. I have been using
NWChem, but when I asked if they had the capability of calculating the
charge density at the CCSD level, they said it was still under development.
My advisor is a plasma physicist and hasn't been able to help me very much
on this project because this is unfamiliar territory to him. I was
wondering if Molpro has the capability of doing this kind of calculation or
if there are any users that have done similar calculations and would be able
to steer me in the right direction on how to go about doing this kind of
calculation I would appreciate any kind of feedback that you could give me.
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